Geometry & MOs

Info

ID:

128189

PubChem CID:

51034389

Reduced:

N8O12H47C48 (2)

Stoich.:

A8B12C47D48 (2)

Weight, g/mol:

1913.744293

ΔHf, kcal/mol:

108.49

Dipole, Da:

36.94

IP(EA), eV:

 -6.37(-2.79)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-nitro-N-[2-[[2,8,14,20-tetraethyl-6,10,12,16,18,22,24-heptakis[2-(2-nitroanilino)ethoxy]-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]ethyl]aniline

Drug info:

PubChemData

Smile

CC1C2=CC(=C(C=C2OCCNC3=CC=CC=C3[N+](=O)[O-])OCCNC4=CC=CC=C4[N+](=O)[O-])C(C5=CC(=C(C=C5OCCNC6=CC=CC=C6[N+](=O)[O-])OCCNC7=CC=CC=C7[N+](=O)[O-])C(C8=C(C=C(C(=C8)C(C9=C(C=C(C1=C9)OCCNC1=CC=CC=C1[N+](=O)[O-])OCCNC1=CC=CC=C1[N+](=O)[O-])C)OCCNC1=CC=CC=C1[N+](=O)[O-])OCCNC1=CC=CC=C1[N+](=O)[O-])C)C

DOS

IR

Vibrations